5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile

C18H16BrN3O2 — CID 67116126

IUPAC5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccc(-c2c(-c3c(C)noc3C)c(C#N)n(C)c2Br)cc1
InChIInChI=1S/C18H16BrN3O2/c1-10-15(11(2)24-21-10)17-14(9-20)22(3)18(19)16(17)12-5-7-13(23-4)8-6-12/h5-8H,1-4H3
InChIKeyVRFDUCSBCJXCAN-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.61
Rot. Bonds3

About 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile

5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 67116126) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID67116126
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccc(-c2c(-c3c(C)noc3C)c(C#N)n(C)c2Br)cc1
InChIInChI=1S/C18H16BrN3O2/c1-10-15(11(2)24-21-10)17-14(9-20)22(3)18(19)16(17)12-5-7-13(23-4)8-6-12/h5-8H,1-4H3
InChIKeyVRFDUCSBCJXCAN-UHFFFAOYSA-N
XLogP4.61
TPSA63.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methoxyanilino)benzonitrile
CID 126602162
4-[4-[6-(4-methoxyphenyl)-2-phenylpyrimidin-4-yl]phenyl]-3,5-dimethyl-1,2-oxazole
CID 118721631
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
4-[2-(4-methoxyphenyl)imidazol-1-yl]-3,5-dimethyl-1,2-oxazole
CID 67115835
4-[2-(4-methoxyphenyl)-4-methylpyrrol-1-yl]-3,5-dimethyl-1,2-oxazole
CID 67117070
4-[4-(4-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]-6-methylbenzene-1,3-diol
CID 136602125
4-chloro-5-(4-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 82373262
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3-buta-1,3-dienyl-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-(4-methoxyphenyl)imidazol-4-amine
CID 123788680
5-bromo-2-(3,5-dimethoxyphenyl)-1-methylimidazole-4-carbonitrile
CID 84604664
4-(6-methoxy-3-pyridinyl)-3,5-dimethyl-1,2-oxazole
CID 58016433
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-3-(4-methoxyphenyl)indole-1-carboxamide
CID 67109704

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile (CID 67116126) is 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile is COc1ccc(-c2c(-c3c(C)noc3C)c(C#N)n(C)c2Br)cc1.
What is the InChIKey of 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is VRFDUCSBCJXCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-10-15(11(2)24-21-10)17-14(9-20)22(3)18(19)16(17)12-5-7-13(23-4)8-6-12/h5-8H,1-4H3.
What are the key properties of 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile?
5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 386.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methoxyphenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 67116126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).